[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

C12H15NO3S — CID 2571153

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15)/t9-/m1/s1
InChIKeyDGDUHEVODCGIHG-SECBINFHSA-N
MW253.32 g/mol
LogP1.50
Rot. Bonds5

About [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 2571153) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID2571153
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15)/t9-/m1/s1
InChIKeyDGDUHEVODCGIHG-SECBINFHSA-N
XLogP1.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229618
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229605
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229562
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550531
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229608
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841838
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229636
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate (CID 2571153) is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)O[C@H](C)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is DGDUHEVODCGIHG-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-5-3-4-6-10(8)17-7-11(14)16-9(2)12(13)15/h3-6,9H,7H2,1-2H3,(H2,13,15)/t9-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate?
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 253.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2571153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).